Final Magnetic Moment1.586 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.213 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.357 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density6.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV17Ge31 + Ge |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 330.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 147.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 130.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 285.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 330.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 270.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 110.3 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 225.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 110.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 180.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 130.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 330.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 147.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 233.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 180.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 135.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.0 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 225.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 233.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 183.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 207.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 315.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 110.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 225.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 73.5 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 147.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 130.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 180.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 207.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 110.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 207.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 233.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 315.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 130.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 285.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 78.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 259.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 330.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 182.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 207.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 294.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 130.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 130.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 147.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 45.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 285.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 130.0 |
Al (mp-134) | <1 1 1> | <1 1 0> | 147.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 50 | 50 | 0 | 0 | 0 |
50 | 154 | 50 | 0 | 0 | 0 |
50 | 50 | 154 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 7.8 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 7.8 | 0 | 0 | 0 |
0 | 0 | 0 | 2489.1 | 0 | 0 |
0 | 0 | 0 | 0 | 2489.1 | 0 |
0 | 0 | 0 | 0 | 0 | 2489.1 |
Shear Modulus GV21 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy152.20 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb3Bi (mp-568014) | 0.0000 | 0.032 | 2 |
Cr3Ga (mp-1231) | 0.0000 | 0.007 | 2 |
Mo3Ir (mp-1120) | 0.0000 | 0.065 | 2 |
Cr3Pt (mp-446) | 0.0000 | 0.049 | 2 |
V3Fe (mp-1079399) | 0.0000 | 0.000 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ge_d |
Final Energy/Atom-5.5212 eV |
Corrected Energy-44.1694 eV
-44.1694 eV = -44.1694 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)